Km Akanksha Dubey

Bio: Km Akanksha Dubey is an academic researcher from Indian Institute of Technology Patna. The author has contributed to research in topics: Scattering & Elastic scattering. The author has an hindex of 2, co-authored 5 publications receiving 13 citations.

Effect of charge transfer on elastic scattering of electron from Ar@C60: Dirac partial wave calculation

Abstract: Elastic electron scattering from C60 and Ar@C60 is studied using the Dirac partial wave methodology. The endohedral environment is approximated as an atom trapped in an attractive spherically symmetric potential employing two model potentials: (A) hard annular square well (ASW) and (B) diffused Gaussian annular square well (GASW). The objective of the present work is twofold; the first focus is to study the effect of charge transfer from encaged Ar to C60 shell on e-Ar@C60 scattering. Various well depths for model potentials are employed in order to investigate charge transfer and its impact on scattering dynamics. The present work validates the earlier assumption of Dolmatov et al. (Phys Rev A 91: 062703, 2015) that if the endohedral atom is compact, C60 shields the atom from incoming electron, giving identical e-C60 and e-Ar@C60 total scattering cross section. However, the differential cross section is seen as sensitive to the presence of endohedral atom. The second objective is to contrast e-C60 and e-Ar@C60 scattering employing compact and diffused model potentials. Importantly, the question regarding the suitability of compact Vs diffuse model potential is addressed by comparing the e-C60 scattering attributes with that from experiment and available ab initio calculations.

Interaction potentials for Br(2p) + Ar, Kr, Xe (1s) by the crossed molecular beams method. Interim report

Abstract: Angular distributions of Br((2)P sub 3/2, 1/2) scattered off Ar, Kr, and Xe ((1) S sub 0) in the thermal energy range were measured in crossed molecular beams experiments. Interaction potentials for the X(1/2) and I(3/2) states are derived by using an approximate elastic scattering analysis, which neglects interstate coupling, as previously done for F-Xe,Kr,Ar,Ne and C1-Xe. While the Br-Xe X(1/2) potential (epsilon = 0.645 kcal/mole, r sub m = 3.80 A) shows a stronger interaction than the interaction potential of Kr-Xe, the Br-Kr (epsilon = 0.460 kcal/mole, r sub m = 3.90 A) and Br-Ar (epsilon = 0.380 kcal/mole, r sub m = 3.73 A) X(1/2) potentials are closer to those of the corresponding rare gas pairs. The I(3/2) potential for all three systems is found to have a shallower epsilon, a slightly larger r sub m and a more repulsive wall than the 1(Sigma +) potential of the corresponding rare gas pair. The origin of these interactions is discussed and an attempt to examine the rare gas halides ground state bonding is presented.

Ab initio calculation of electrostatic potentials for C 60 and C 80

Abstract: Ab initio calculations of electrostatic potentials of C60 and C80 have been performed at the B3LYP/6-31G(d) level. Comparisons of the present calculations with phenomenological models and other ab initio results demonstrate that the new proposed electrostatic potentials give a better description of the confining effect than square potential well models. The present calculated electrostatic potentials are fitted with the Lorentz function. The electrostatic potentials obtained are expected to be useful for modelling atomic dynamic processes, such as photoionization and elastic scattering of endohedral fullerenes, and simulation of the interaction between energetic ions and fullerenes.

Effect of charge transfer on elastic scattering of electron from Ar@C60: Dirac partial wave calculation

Abstract: Elastic electron scattering from C60 and Ar@C60 is studied using the Dirac partial wave methodology. The endohedral environment is approximated as an atom trapped in an attractive spherically symmetric potential employing two model potentials: (A) hard annular square well (ASW) and (B) diffused Gaussian annular square well (GASW). The objective of the present work is twofold; the first focus is to study the effect of charge transfer from encaged Ar to C60 shell on e-Ar@C60 scattering. Various well depths for model potentials are employed in order to investigate charge transfer and its impact on scattering dynamics. The present work validates the earlier assumption of Dolmatov et al. (Phys Rev A 91: 062703, 2015) that if the endohedral atom is compact, C60 shields the atom from incoming electron, giving identical e-C60 and e-Ar@C60 total scattering cross section. However, the differential cross section is seen as sensitive to the presence of endohedral atom. The second objective is to contrast e-C60 and e-Ar@C60 scattering employing compact and diffused model potentials. Importantly, the question regarding the suitability of compact Vs diffuse model potential is addressed by comparing the e-C60 scattering attributes with that from experiment and available ab initio calculations.